1-(4-fluoro-3-nitrophenyl)ethyl acetate

C10H10FNO4 — CID 175007051

IUPAC1-(4-fluoro-3-nitrophenyl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10FNO4/c1-6(16-7(2)13)8-3-4-9(11)10(5-8)12(14)15/h3-6H,1-2H3
InChIKeyRWUQXQHENKWDDT-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.36
Rot. Bonds3

About 1-(4-fluoro-3-nitrophenyl)ethyl acetate

1-(4-fluoro-3-nitrophenyl)ethyl acetate (PubChem CID 175007051) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)ethyl acetate.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)ethyl acetate
PubChem CID175007051
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name1-(4-fluoro-3-nitrophenyl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10FNO4/c1-6(16-7(2)13)8-3-4-9(11)10(5-8)12(14)15/h3-6H,1-2H3
InChIKeyRWUQXQHENKWDDT-UHFFFAOYSA-N
XLogP2.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
1-(3,4-dinitrophenyl)ethyl prop-2-enoate
CID 88709141
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate
CID 118563823
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate
CID 164999126
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)ethyl acetate?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)ethyl acetate (CID 175007051) is 1-(4-fluoro-3-nitrophenyl)ethyl acetate.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)ethyl acetate?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)ethyl acetate is CC(=O)OC(C)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)ethyl acetate?
The InChIKey is RWUQXQHENKWDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-6(16-7(2)13)8-3-4-9(11)10(5-8)12(14)15/h3-6H,1-2H3.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)ethyl acetate?
1-(4-fluoro-3-nitrophenyl)ethyl acetate has a molecular weight of 227.19 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)ethyl acetate is sourced from PubChem (CID 175007051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).